2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C33H34N4O3 — CID 71109560

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cnn(C(C)C)c3)cc12
InChIInChI=1S/C33H34N4O3/c1-20(2)37-19-27(17-34-37)22(4)35-32(38)26-14-15-31-30(16-26)21(3)23(5)36(31)18-24-10-12-25(13-11-24)28-8-6-7-9-29(28)33(39)40/h6-17,19-20,22H,18H2,1-5H3,(H,35,38)(H,39,40)/t22-/m0/s1
InChIKeyZTUGAAZHOWHNOO-QFIPXVFZSA-N
MW534.66 g/mol
LogP6.94
Rot. Bonds8

About 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71109560) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71109560
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cnn(C(C)C)c3)cc12
InChIInChI=1S/C33H34N4O3/c1-20(2)37-19-27(17-34-37)22(4)35-32(38)26-14-15-31-30(16-26)21(3)23(5)36(31)18-24-10-12-25(13-11-24)28-8-6-7-9-29(28)33(39)40/h6-17,19-20,22H,18H2,1-5H3,(H,35,38)(H,39,40)/t22-/m0/s1
InChIKeyZTUGAAZHOWHNOO-QFIPXVFZSA-N
XLogP6.94
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71109560) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cnn(C(C)C)c3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ZTUGAAZHOWHNOO-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-20(2)37-19-27(17-34-37)22(4)35-32(38)26-14-15-31-30(16-26)21(3)23(5)36(31)18-24-10-12-25(13-11-24)28-8-6-7-9-29(28)33(39)40/h6-17,19-20,22H,18H2,1-5H3,(H,35,38)(H,39,40)/t22-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 534.66 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71109560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).